CID 3077700

135420-24-5

Structural Information

Molecular Formula
C15H19NO3
SMILES
CCCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C
InChI
InChI=1S/C15H19NO3/c1-4-5-6-13(17)11-7-8-12-14(9-11)19-10(2)15(18)16(12)3/h7-10H,4-6H2,1-3H3
InChIKey
DCAQJJQCVXMRKY-UHFFFAOYSA-N
Compound name
2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.143776 159.8
[M+Na]+ 284.125718 168.0
[M-H]- 260.129224 163.6
[M+NH4]+ 279.170323 175.6
[M+K]+ 300.099658 166.1
[M+H-H2O]+ 244.133760 152.7
[M+HCOO]- 306.134701 177.1
[M+CH3COO]- 320.150351 200.3
[M+Na-2H]- 282.111166 163.0
[M]+ 261.13595142 162.8
[M]- 261.13704858 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.